Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| Density functional theory study of adsorption of ionic liquids on graphene oxide surface | |
| He, Yanjing1,2; Guo, Yandong1; Yan, Fang1,2; Yu, Tianhao2; Liu, Lei2; Zhang, Xiaochun2; Zheng, Tao3,4 | |
| 2021-12-14 | |
| Source Publication | CHEMICAL ENGINEERING SCIENCE
 |
| ISSN | 0009-2509 |
| Volume | 245Pages:13 |
| Corresponding Author | Guo, Yandong(gyd1030@163.com) ; Zhang, Xiaochun(xchzhang@ipe.ac.cn) |
| Abstract | Understanding the interaction between ionic liquids (ILs) and graphene oxide (GO) is essential for the wide application of IL-GO systems. In this study, the microstructure formed by ILs ([Bmim][BF4], [Bmim][B(CN)(4)], [Bmim][PF6] [Bmim][TF2N]) on the surface of GO and the interaction between these species were investigated using density functional theory. The orbital energy, charge transfer, and influence of adsorption on the hydrogen bonds between the cations and anions were considered. Calculations of the orbital energy and density of states indicate that the HOMO-LUMO energy gap of the ILs is reduced after adsorption on the surface of GO. Atoms in molecules (AIM) analysis showed that the hydrogen bonding interaction between the cations and anions of the ILs decreased when the ILs were adsorbed on GO. Charge transfer between the ILs and GO plays an important role in adsorption of the ILs on GO. When the ILs were on the hydroxyl side of the GO surface, the main operative forces were hydrogen bonds and van der Waals interactions. However, when the ILs were not on the hydroxyl side of the GO surface, weak van der Waals interactions between the ILs and GO played a key role, mainly via X center dot center dot center dot pi, C-H center dot center dot center dot pi, and pi center dot center dot center dot pi interactions. (C) 2021 Elsevier Ltd. All rights reserved. |
| Keyword | Ionic liquids Graphene oxide Density functional theory Adsorption |
| DOI | 10.1016/j.ces.2021.116946 |
| WOS Keyword | CATION-ANION INTERACTION ; MEMBRANES ; IMIDAZOLIUM ; INTERFACE ; COMPOSITE |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[21978293] ; National Natural Science Foundation of China[U1704251] ; National Natural Science Foundation of China[21978294] ; National Natural Science Foundation of China[22078024] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA 21030500] ; Innovation Academy for Green Manufacture[IAGM2020C18] ; LiaoNing Revitalization Talents Program[XLYC2007175] ; Educational Commission of Liaoning Province of China[LQ2020001] ; CAS Pioneer Hundred Talents Program |
| WOS Research Area | Engineering |
| Funding Organization | National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Innovation Academy for Green Manufacture ; LiaoNing Revitalization Talents Program ; Educational Commission of Liaoning Province of China ; CAS Pioneer Hundred Talents Program |
| WOS Subject | Engineering, Chemical |
| WOS ID | WOS:000703560600011 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/34784 |
| Collection | 中国科学院广州能源研究所 |
| Corresponding Author | Guo, Yandong; Zhang, Xiaochun |
| Affiliation | 1.Bohai Univ, Coll Math Sci, Jinzhou 121013, Liaoning, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Innovat Acad Green Manufacture,Beijing Key Lab Io, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China |
| Recommended Citation GB/T 7714 | He, Yanjing,Guo, Yandong,Yan, Fang,et al. Density functional theory study of adsorption of ionic liquids on graphene oxide surface[J]. CHEMICAL ENGINEERING SCIENCE,2021,245:13. |
| APA | He, Yanjing.,Guo, Yandong.,Yan, Fang.,Yu, Tianhao.,Liu, Lei.,...&Zheng, Tao.(2021).Density functional theory study of adsorption of ionic liquids on graphene oxide surface.CHEMICAL ENGINEERING SCIENCE,245,13. |
| MLA | He, Yanjing,et al."Density functional theory study of adsorption of ionic liquids on graphene oxide surface".CHEMICAL ENGINEERING SCIENCE 245(2021):13. |
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